(butan-2-yl)(pyridin-4-ylmethyl)(quinolin-3-ylmethyl)amine

• ChemBase编号: 438234
• 分子式: C20H23N3
• 平均质量: 305.41672
• 单一同位素质量: 305.18919775
• SMILES: N(Cc1cc2c(nc1)cccc2)(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccncc1)Cc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C20H23N3/c1-3-16(2)23(14-17-8-10-21-11-9-17)15-18-12-19-6-4-5-7-20(19)22-13-18/h4-13,16H,3,14-15H2,1-2H3
• InChIKey: FVUBECQKVFAFRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)(pyridin-4-ylmethyl)(quinolin-3-ylmethyl)amine
• IUPAC传统名: (pyridin-4-ylmethyl)(quinolin-3-ylmethyl)sec-butylamine
• 别名: N-(pyridin-4-ylmethyl)-N-(quinolin-3-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8198792
• LogD (pH = 7.4): 2.5140193
• Log P: 3.8750033
• 摩尔折射率: 94.6691 cm^3
• 极化性: 38.339687 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -2.11
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6